REMARK Name = BDB038124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.549 -0.690 -0.977 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.166 -1.165 -1.025 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.150 -1.992 0.222 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.136 -1.229 1.533 0.00 0.00 -0.007 C ATOM 5 C LIG 1 0.920 0.071 1.281 0.00 0.00 +0.022 C ATOM 6 C LIG 1 2.062 -0.185 0.295 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.720 -1.526 -2.442 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.343 -2.339 -3.504 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.470 -3.054 -4.590 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.997 -2.540 -3.666 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.063 -2.008 -2.856 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.483 -1.248 -1.834 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.789 -0.997 -1.619 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.106 -1.329 -2.200 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.631 -1.421 -3.065 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 11.194 0.829 0.417 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.542 1.506 1.601 0.00 0.00 +0.293 A ATOM 18 O LIG 1 11.256 2.096 2.414 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.157 1.421 1.721 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.526 2.058 2.866 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.357 0.736 0.761 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.974 0.141 -0.343 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.201 -0.522 -1.313 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.802 -0.602 -1.217 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.209 -0.043 -0.087 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.968 0.631 0.881 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.427 0.194 -0.484 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.571 0.929 0.376 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.279 0.229 -0.640 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 16.535 1.485 0.886 0.00 0.00 +0.128 C ATOM 31 N LIG 1 15.169 1.101 0.649 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.428 1.527 1.201 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.787 0.439 -0.498 0.00 0.00 +0.250 C ATOM 34 O LIG 1 15.579 0.032 -1.344 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.105 -1.037 2.433 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 -2.120 0.048 2.034 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 N LIG 1 -2.738 -0.141 0.718 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.745 -1.226 0.701 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -5.223 -0.781 0.791 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.564 0.164 -0.287 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.447 0.972 -0.814 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.332 1.131 0.246 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -6.877 0.398 -0.665 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.959 -0.041 0.121 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.250 0.226 -0.299 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.530 -0.100 0.324 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.505 0.382 -0.507 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.966 1.034 -1.583 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.536 1.608 -2.492 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.645 -0.682 1.386 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.516 0.913 -1.463 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.504 1.358 -2.279 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.188 1.087 -1.871 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.928 0.391 -0.204 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.207 1.423 0.893 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.482 2.389 1.123 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.384 1.252 1.589 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.572 1.933 2.313 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.255 0.193 1.523 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.234 0.127 2.261 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.978 -0.844 0.458 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.487 -0.974 0.190 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11